(3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C30H38N6O3 — CID 165121492

About (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121492) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 165121492
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: Cc1ccn(-c2cccc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)c2)n1
• InChI: InChI=1S/C30H38N6O3/c1-21-13-17-36(34-21)26-10-2-6-23(18-26)27(19-28(37)38)33-30(39)24-8-4-15-35(20-24)16-5-9-25-12-11-22-7-3-14-31-29(22)32-25/h2,6,10-13,17-18,24,27H,3-5,7-9,14-16,19-20H2,1H3,(H,31,32)(H,33,39)(H,37,38)/t24-,27+/m1/s1
• InChIKey: HMYXUWMRBRLXSW-SQHAQQRYSA-N
• XLogP: 3.91
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121492) is (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is Cc1ccn(-c2cccc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)c2)n1.

What is the InChIKey of (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is HMYXUWMRBRLXSW-SQHAQQRYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-21-13-17-36(34-21)26-10-2-6-23(18-26)27(19-28(37)38)33-30(39)24-8-4-15-35(20-24)16-5-9-25-12-11-22-7-3-14-31-29(22)32-25/h2,6,10-13,17-18,24,27H,3-5,7-9,14-16,19-20H2,1H3,(H,31,32)(H,33,39)(H,37,38)/t24-,27+/m1/s1.

What are the key properties of (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

(3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 530.67 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).